PubChemLite - L-97-1 (C29H38N6O3)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(N=C(N2CCN(CC)CCO)CC3=CC=CC=C3)N(C1=O)CCC4=CC=C(C=C4)N

InChI

InChI=1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-14-22-10-12-24(30)13-11-22)31-25(21-23-8-6-5-7-9-23)33(26)18-17-32(4-2)19-20-36/h5-13,36H,3-4,14-21,30H2,1-2H3

InChIKey

QVEHDKFBFDUCEZ-UHFFFAOYSA-N

Compound name

3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	519.30782	232.0
[M+Na]+	541.28976	239.0
[M-H]-	517.29326	237.7
[M+NH4]+	536.33436	234.8
[M+K]+	557.26370	231.1
[M+H-H2O]+	501.29780	218.8
[M+HCOO]-	563.29874	249.8
[M+CH3COO]-	577.31439	253.7
[M+Na-2H]-	539.27521	230.2
[M]+	518.29999	238.7
[M]-	518.30109	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.30782

232.0

[M+Na]+

541.28976

239.0

[M-H]-

517.29326

237.7

[M+NH4]+

536.33436

234.8

[M+K]+

557.26370

231.1

[M+H-H2O]+

501.29780

218.8

[M+HCOO]-

563.29874

249.8

[M+CH3COO]-

577.31439

253.7

[M+Na-2H]-

539.27521

230.2

[M]+

518.29999

238.7

[M]-

518.30109

238.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

L-97-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe